source: src/Parser/MpqcParser.hpp@ 43dad6

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Last change on this file since 43dad6 was 43dad6, checked in by Frederik Heber <heber@…>, 15 years ago

Introducing (but not yet incorporated) FormatParser specializations for MPQC and PCP config files.

  • new modules MpqcParser.[ch]pp and PcpParser.[ch]pp.
  • class MpqcParser:
    • just a skeleton so far
  • class PcpParser:
    • load and save basically adapted from config::Load and config::Save.
    • new functions OutputAtoms() and OutputElements() from molecule::Output() and molecule::CheckOut().
    • ne function ParseThermostats() - as the parsing is specific to the format it should be handled by the FormatParser, not bz ThermoStatContainer.
    • most of the variables from config placed into struct to put them into groups (for later splitting up load&save into subfunctions).
  • new overload ConfigFileBuffer::InitFileBuffer() accepting streams (FormatParser works on streams, config still with filenames).
  • World: new member Thermostats which contains all thermostat parameters with getter function.
  • ThermoStatContainer::ParseThermostats() moved over to PcpParser and re-introduced in config.
  • atom::OutputArrayIndexed() now works on ostream, not ofstream.
  • molecule::Output() adapted to ostream change.
  • Property mode set to 100644
File size: 457 bytes
Line 
1/*
2 * MpqcParser.hpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#ifndef MPQCPARSER_HPP_
9#define MPQCPARSER_HPP_
10
11#include <iostream>
12#include "FormatParser.hpp"
13
14/**
15 * Loads a MPQC config file into the World and saves the World as a tremolo file.
16 */
17class MpqcParser : public FormatParser
18{
19public:
20 MpqcParser();
21 ~MpqcParser();
22 void load(std::istream* file);
23 void save(std::ostream* file);
24
25
26private:
27}
28
29#endif /* MPQCPARSER_HPP_ */
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